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All results from a given calculation for N3 (azide radical)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 2Πg
Energy calculated at B2PLYP=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-164.034580
Energy at 298.15K-164.035768
HF Energy-163.848525
Nuclear repulsion energy54.901788
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B2PLYP=FULL/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 1358 1358 0.00      
2 Σu 1717 1717 159.60      
3 Πu 607 607 4.36      
3 Πu 512 512 11.81      

Unscaled Zero Point Vibrational Energy (zpe) 2097.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2097.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/6-31G(2df,p)
B
0.43176

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
N2 0.000 0.000 1.181
N3 0.000 0.000 -1.181

Atom - Atom Distances (Å)
  N1 N2 N3
N11.18071.1807
N21.18072.3615
N31.18072.3615

picture of azide radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 N3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability